AZD-9496

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Synonyms
Status
Molecule Category Free-form
UNII DA9P7LN909

Structure

InChI Key DFBDRVGWBHBJNR-BBNFHIFMSA-N
Smiles C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChI
InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H25F3N2O2
Molecular Weight 442.48
AlogP 5.63
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 56.33
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group A Nuclear hormone receptor subfamily 3 group A member 1
- 0.138-0.8 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 3
- 0.2818-540 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.03981-540 - - -

Cross References

Resources Reference
CAS NUMBER 1639042-08-2
ChEMBL CHEMBL3623004
DrugBank DB15138
FDA SRS DA9P7LN909
PDB KE9
PubChem 86287635
SureChEMBL SCHEMBL16266273
ZINC ZINC000219669733
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